1-methyl-2-(2,4,5-trichlorophenoxy)-1H-indole-3-carbaldehyde

• ChemBase ID: 41088
• Molecular Formular: C16H10Cl3NO2
• Molecular Mass: 354.6151
• Monoisotopic Mass: 352.97771161
• SMILES: c1(c(c2c(n1C)cccc2)C=O)Oc1cc(c(cc1Cl)Cl)Cl
• Canonical SMILES: O=Cc1c(Oc2cc(Cl)c(cc2Cl)Cl)n(c2c1cccc2)C
• InChI: InChI=1S/C16H10Cl3NO2/c1-20-14-5-3-2-4-9(14)10(8-21)16(20)22-15-7-12(18)11(17)6-13(15)19/h2-8H,1H3
• InChIKey: RKZBUKNCUWKOSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(2,4,5-trichlorophenoxy)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-methyl-2-(2,4,5-trichlorophenoxy)indole-3-carbaldehyde
• Synonyms: 1-Methyl-2-(2,4,5-trichlorophenoxy)-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD01315836
• PubChem SID: 162045851
• PubChem CID: 2763806

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4098983
• LogD (pH = 7.4): 5.4098983
• Log P: 5.4098983
• Molar Refractivity: 88.5337 cm^3
• Polarizability: 35.194912 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 160 - 163 °C; 160-163°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%